tert-butyl 2-[2-[[3-(2,2-difluoropropanoyloxy)-5,7-dihydroxy-1-adamantyl]oxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C28H36F2O11 — CID 58264710

About tert-butyl 2-[2-[[3-(2,2-difluoropropanoyloxy)-5,7-dihydroxy-1-adamantyl]oxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

tert-butyl 2-[2-[[3-(2,2-difluoropropanoyloxy)-5,7-dihydroxy-1-adamantyl]oxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58264710) has the molecular formula C28H36F2O11 and a molecular weight of 586.58 g/mol. Its IUPAC name is tert-butyl 2-[2-[[3-(2,2-difluoropropanoyloxy)-5,7-dihydroxy-1-adamantyl]oxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[3-(2,2-difluoropropanoyloxy)-5,7-dihydroxy-1-adamantyl]oxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 58264710
• Molecular Formula: C28H36F2O11
• Molecular Weight: 586.58 g/mol
• Exact Mass: 586.22
• IUPAC Name: tert-butyl 2-[2-[[3-(2,2-difluoropropanoyloxy)-5,7-dihydroxy-1-adamantyl]oxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: CC(C)(C)OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)COC12CC3(O)CC(O)(C1)CC(OC(=O)C(C)(F)F)(C3)C2
• InChI: InChI=1S/C28H36F2O11/c1-23(2,3)40-21(33)17-14-5-13-16(17)20(32)39-19(13)18(14)38-15(31)6-37-27-8-25(35)7-26(36,9-27)11-28(10-25,12-27)41-22(34)24(4,29)30/h13-14,16-19,35-36H,5-12H2,1-4H3
• InChIKey: SDLGRFKNDXUMFY-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.58
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[3-(2,2-difluoropropanoyloxy)-5,7-dihydroxy-1-adamantyl]oxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of tert-butyl 2-[2-[[3-(2,2-difluoropropanoyloxy)-5,7-dihydroxy-1-adamantyl]oxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58264710) is tert-butyl 2-[2-[[3-(2,2-difluoropropanoyloxy)-5,7-dihydroxy-1-adamantyl]oxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-[[3-(2,2-difluoropropanoyloxy)-5,7-dihydroxy-1-adamantyl]oxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[[3-(2,2-difluoropropanoyloxy)-5,7-dihydroxy-1-adamantyl]oxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(C)(C)OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)COC12CC3(O)CC(O)(C1)CC(OC(=O)C(C)(F)F)(C3)C2.

What is the InChIKey of tert-butyl 2-[2-[[3-(2,2-difluoropropanoyloxy)-5,7-dihydroxy-1-adamantyl]oxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is SDLGRFKNDXUMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2O11/c1-23(2,3)40-21(33)17-14-5-13-16(17)20(32)39-19(13)18(14)38-15(31)6-37-27-8-25(35)7-26(36,9-27)11-28(10-25,12-27)41-22(34)24(4,29)30/h13-14,16-19,35-36H,5-12H2,1-4H3.

What are the key properties of tert-butyl 2-[2-[[3-(2,2-difluoropropanoyloxy)-5,7-dihydroxy-1-adamantyl]oxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

tert-butyl 2-[2-[[3-(2,2-difluoropropanoyloxy)-5,7-dihydroxy-1-adamantyl]oxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 586.58 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[3-(2,2-difluoropropanoyloxy)-5,7-dihydroxy-1-adamantyl]oxy]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58264710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).